Exemplo n.º 1
0
def one(file):
    print "Each atom nearest neighbors - density {:.2f} g/cm^3:".format(methods.density(file))
    neighbors_call = methods.getNeighbors(file)
    for key, value in neighbors_call.items():
        print "{}\t{}".format(key, value)
Exemplo n.º 2
0
def five(file):
    print "Ring distribution in % (total quantity in brackets) - density {:.2f} g/cm^3:".format(methods.density(file))
    rings = methods.rings(file)
    for key, value in rings[0].items():
        print "{}-membered: {:.2f}% ({})".format(key, 100 * float(value) / rings[1], value)
Exemplo n.º 3
0
def three(file):
    print "Bond lengths - density {:.2f} g/cm^3:".format(methods.density(file))
    bonds = methods.bondLength(file)
    print "Si-O: {:.2f}\nO-O: {:.2f}\nSi-Si: {:.2f}".format(*bonds)
Exemplo n.º 4
0
def four(file):
    print "Angles - density {:.2f} g/cm^3:".format(methods.density(file))
    angle = methods.angles(file)
    print "O-Si-O: {:.2f}\nSi-O-Si: {:.2f}".format(*angle)
Exemplo n.º 5
0
def two(file):
    print "Coordination numbers - density {:.2f} g/cm^3:".format(methods.density(file))
    coord_number_Si = methods.coordNumber_Si(file)
    for key, value in coord_number_Si[0].items():
        print "{}-fold: {}%".format(key, 100 * float(value) / coord_number_Si[1])